N-cyclopropyl-1-[1-(1-methyl-2-oxo-1,2-dihydropyridine-3-carbonyl)piperidin-4-yl]piperidine-3-carboxamide

• ChemBase编号: 683121
• 分子式: C21H30N4O3
• 平均质量: 386.4879
• 单一同位素质量: 386.23179084
• SMILES: c1(c(=O)n(ccc1)C)C(=O)N1CCC(N2CC(C(=O)NC3CC3)CCC2)CC1
• Canonical SMILES: O=C(C1CCCN(C1)C1CCN(CC1)C(=O)c1cccn(c1=O)C)NC1CC1
• InChI: InChI=1S/C21H30N4O3/c1-23-10-3-5-18(20(23)27)21(28)24-12-8-17(9-13-24)25-11-2-4-15(14-25)19(26)22-16-6-7-16/h3,5,10,15-17H,2,4,6-9,11-14H2,1H3,(H,22,26)
• InChIKey: MZKQCPYKRVTGNV-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-cyclopropyl-1-[1-(1-methyl-2-oxo-1,2-dihydropyridine-3-carbonyl)piperidin-4-yl]piperidine-3-carboxamide
• IUPAC传统名: N-cyclopropyl-1-[1-(1-methyl-2-oxopyridine-3-carbonyl)piperidin-4-yl]piperidine-3-carboxamide
• 别名: N-cyclopropyl-1'-[(1-methyl-2-oxo-1,2-dihydropyridin-3-yl)carbonyl]-1,4'-bipiperidine-3-carboxamide

理论计算性质

JChem

• Acid pKa: 15.673792
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -3.7722006
• LogD (pH = 7.4): -2.467457
• Log P: -0.39368722
• 摩尔折射率: 108.241 cm^3
• 极化性: 41.1803 Å^3
• 极化表面积: 72.96 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: -0.89
• LOG S: -2.57
• 极化表面积: 74.65 Å^2
• 可自由旋转的化学键: 4